Study of metal phthalocyanines in the adsorption of greenhouse gases and pollutants using molecular docking

Atmospheric pollution, driven by the emission of toxic gases, represents an environmental and public health challenge. This study presents molecular docking simulations using non-metallic (Pc) and metallic (MPc) phthalocyanines of iron (FePc), cobalt (CoPc), copper (CuPc), zinc (ZnPc), and titanium (TiPc), aiming at their application in the capture of gases such as carbon dioxide (CO₂), carbon monoxide (CO), ammonia (NH₃), hydrogen cyanide (HCN), hydrogen sulfide (H₂S), and aromatic molecule like benzene (C₆H₆). Geometries were optimized using Gaussian 09W, and docking was performed with AutoDock Vina 1.2.0. The results showed strong interactions with benzene and CO₂, with TiPc being the most promising molecule, especially for NH₃ and C₆H₆ (up to -6.5 kJ/mol). The findings reinforce the potential of phthalocyanines in selective sensors and air purification systems.